DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals

Enaminones are those structures made up three various functional groups including carbonyl, alkene and amine groups which arelocated along with each other in a conjugate fashion. These compounds are of much attention due to special characteristics and numerous applications. In the paper, six various enaminone structures were theoretically optimized and after concluding, were compared with equivalent experimental results. These enaminone structures have been studied for substituent effect on hydrogen bond, method and basic set effects on the geometrical parameters, vibrational frequencies, stability, complex forming, NBO computation and etc. Drawing molecular structures and computer calculations were performed with Gauss view (5.0) and Gaussian (09) software respectively. The utilized methods in the paper were the HF and DFT and of DFT methods of basic functions BLYP, B3LYP, B3P86, B3PW91, SVWN, BVWN and BPV86. Also Basis sets of 6-311G, 6-311G*, 6-311G**, 6-311+G*, 6-311+G**, 6-311++G* 6-311++G**, LANL2DZ and SDD have been utilized which have been applied as proportional to molecular structure and desirable purpose. Generally the results of computer calculations and comparing them with experimental equivalents indicate that theoretical procedures could well be helpful and effective in enaminone studies and offer reasonable and well results.